Home > Compound List > Compound details
114908-93-9 molecular structure
click picture or here to close

3-tert-butyl-4-hydroxy-2,5-dihydrofuran-2-one

ChemBase ID: 806433
Molecular Formular: C8H12O3
Molecular Mass: 156.17908
Monoisotopic Mass: 156.07864424
SMILES and InChIs

SMILES:
O1C(=O)C(=C(C1)O)C(C)(C)C
Canonical SMILES:
OC1=C(C(=O)OC1)C(C)(C)C
InChI:
InChI=1S/C8H12O3/c1-8(2,3)6-5(9)4-11-7(6)10/h9H,4H2,1-3H3
InChIKey:
FCQYJJRHGZWCNZ-UHFFFAOYSA-N

Cite this record

CBID:806433 http://www.chembase.cn/molecule-806433.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-tert-butyl-4-hydroxy-2,5-dihydrofuran-2-one
IUPAC Traditional name
3-tert-butyl-4-hydroxy-5H-furan-2-one
Synonyms
3-TERT-BUTYL-4-HYDROXYFURAN-2(5H)-ONE
CAS Number
114908-93-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24079 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O24079 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.8579917  H Acceptors
H Donor LogD (pH = 5.5) 1.1350887 
LogD (pH = 7.4) -0.25689855  Log P 1.2929541 
Molar Refractivity 41.1215 cm3 Polarizability 15.908823 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle